2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 764044
• Molecular Formular: C21H28N4O5
• Molecular Mass: 416.47082
• Monoisotopic Mass: 416.20597002
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H28N4O5/c1-14-9-16(30-23-14)13-24(2)20(26)11-17-21(27)22-7-8-25(17)12-15-5-6-18(28-3)19(10-15)29-4/h5-6,9-10,17H,7-8,11-13H2,1-4H3,(H,22,27)
• InChIKey: WWIIRDBIDDCYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44090998
• LogD (pH = 7.4): 0.019644778
• Log P: 0.030243529
• Molar Refractivity: 111.0301 cm^3
• Polarizability: 42.547787 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.91
• LOG S: -0.58
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6